# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.5213917419314393*${_u_distance}
variable latticeconst_converted equal 3.5213917419314393*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52139174193144
Lattice spacing in x,y,z = 3.5213917 3.5213917 3.5213917
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.213917 35.213917 35.213917)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

kim_interactions Ni
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_MaiselKoZhang_2017_VNiTi__MO_744610363128_000
pair_coeff * * Ni
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43665.9611745232    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9611745232/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9611745232/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9611745232/(1*1*${_u_distance})
variable      V0_metal equal 43665.9611745232/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43665.9611745232*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43665.9611745232 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17669.144   -17669.144       -17800       -17800       253.15       253.15    43665.961    43665.961    3200.8839    3200.8839 
    1000   -17530.451   -17530.451   -17659.848   -17659.848    250.32639    250.32639    44123.031    44123.031   -1902.8394   -1902.8394 
Loop time of 121.073 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.714 ns/day, 33.631 hours/ns, 8.260 timesteps/s
69.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.72     | 120.72     | 120.72     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039942   | 0.039942   | 0.039942   |   0.0 |  0.03
Output  | 5.08e-05   | 5.08e-05   | 5.08e-05   |   0.0 |  0.00
Modify  | 0.26371    | 0.26371    | 0.26371    |   0.0 |  0.22
Other   |            | 0.05002    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      536000.0 ave      536000 max      536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17530.451   -17530.451   -17659.848   -17659.848    250.32639    250.32639    44123.031    44123.031   -1902.8394   -1902.8394 
    2000   -17537.692   -17537.692   -17669.891   -17669.891    255.74818    255.74818    44039.562    44039.562    665.52767    665.52767 
Loop time of 115.818 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.746 ns/day, 32.172 hours/ns, 8.634 timesteps/s
72.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.54     | 115.54     | 115.54     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040892   | 0.040892   | 0.040892   |   0.0 |  0.04
Output  | 5.24e-05   | 5.24e-05   | 5.24e-05   |   0.0 |  0.00
Modify  | 0.21892    | 0.21892    | 0.21892    |   0.0 |  0.19
Other   |            | 0.01944    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6111.00 ave        6111 max        6111 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      540790.0 ave      540790 max      540790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540790
Ave neighs/atom = 135.19750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17537.692   -17537.692   -17669.891   -17669.891    255.74818    255.74818    44039.562    44039.562    665.52767    665.52767 
    3000   -17537.404   -17537.404   -17669.877   -17669.877    256.27807    256.27807    44055.097    44055.097    44.370234    44.370234 
Loop time of 116.744 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.740 ns/day, 32.429 hours/ns, 8.566 timesteps/s
72.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.44     | 116.44     | 116.44     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041066   | 0.041066   | 0.041066   |   0.0 |  0.04
Output  | 6.08e-05   | 6.08e-05   | 6.08e-05   |   0.0 |  0.00
Modify  | 0.24178    | 0.24178    | 0.24178    |   0.0 |  0.21
Other   |            | 0.01934    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6130.00 ave        6130 max        6130 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      540944.0 ave      540944 max      540944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540944
Ave neighs/atom = 135.23600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17537.404   -17537.404   -17669.877   -17669.877    256.27807    256.27807    44055.097    44055.097    44.370234    44.370234 
    4000   -17535.075   -17535.075   -17667.369   -17667.369    255.93224    255.93224    44077.117    44077.117   -671.10703   -671.10703 
Loop time of 114.992 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.751 ns/day, 31.942 hours/ns, 8.696 timesteps/s
73.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.68     | 114.68     | 114.68     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090937   | 0.090937   | 0.090937   |   0.0 |  0.08
Output  | 4.96e-05   | 4.96e-05   | 4.96e-05   |   0.0 |  0.00
Modify  | 0.2019     | 0.2019     | 0.2019     |   0.0 |  0.18
Other   |            | 0.0193     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6115.00 ave        6115 max        6115 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      540860.0 ave      540860 max      540860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540860
Ave neighs/atom = 135.21500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17535.075   -17535.075   -17667.369   -17667.369    255.93224    255.93224    44077.117    44077.117   -671.10703   -671.10703 
    5000   -17539.584   -17539.584   -17671.323   -17671.323    254.85726    254.85726    44048.813    44048.813    69.511004    69.511004 
Loop time of 120.717 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.716 ns/day, 33.533 hours/ns, 8.284 timesteps/s
69.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.43     | 120.43     | 120.43     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063214   | 0.063214   | 0.063214   |   0.0 |  0.05
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.2012     | 0.2012     | 0.2012     |   0.0 |  0.17
Other   |            | 0.01936    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6141.00 ave        6141 max        6141 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      540972.0 ave      540972 max      540972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540972
Ave neighs/atom = 135.24300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.139000477503, Press = 174.335455117035
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17539.584   -17539.584   -17671.323   -17671.323    254.85726    254.85726    44048.813    44048.813    69.511004    69.511004 
    6000   -17534.457   -17534.457   -17665.749   -17665.749    253.99214    253.99214    44055.087    44055.087    362.47116    362.47116 
Loop time of 114.475 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.755 ns/day, 31.799 hours/ns, 8.736 timesteps/s
73.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.12     | 114.12     | 114.12     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060708   | 0.060708   | 0.060708   |   0.0 |  0.05
Output  | 3.65e-05   | 3.65e-05   | 3.65e-05   |   0.0 |  0.00
Modify  | 0.2772     | 0.2772     | 0.2772     |   0.0 |  0.24
Other   |            | 0.01936    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6126.00 ave        6126 max        6126 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      540952.0 ave      540952 max      540952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540952
Ave neighs/atom = 135.23800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.840714509035, Press = -16.7082184210291
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17534.457   -17534.457   -17665.749   -17665.749    253.99214    253.99214    44055.087    44055.087    362.47116    362.47116 
    7000   -17539.787   -17539.787   -17669.394   -17669.394    250.73422    250.73422    44083.057    44083.057   -1141.0075   -1141.0075 
Loop time of 107.247 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.806 ns/day, 29.791 hours/ns, 9.324 timesteps/s
78.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.88     | 106.88     | 106.88     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061156   | 0.061156   | 0.061156   |   0.0 |  0.06
Output  | 3.89e-05   | 3.89e-05   | 3.89e-05   |   0.0 |  0.00
Modify  | 0.2876     | 0.2876     | 0.2876     |   0.0 |  0.27
Other   |            | 0.01916    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6188.00 ave        6188 max        6188 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      540948.0 ave      540948 max      540948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540948
Ave neighs/atom = 135.23700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.074862160627, Press = 18.5244953419809
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17539.787   -17539.787   -17669.394   -17669.394    250.73422    250.73422    44083.057    44083.057   -1141.0075   -1141.0075 
    8000   -17536.136   -17536.136   -17667.831   -17667.831    254.77223    254.77223      44004.7      44004.7    2283.0886    2283.0886 
Loop time of 108.1 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.799 ns/day, 30.028 hours/ns, 9.251 timesteps/s
78.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.81     | 107.81     | 107.81     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040511   | 0.040511   | 0.040511   |   0.0 |  0.04
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.20801    | 0.20801    | 0.20801    |   0.0 |  0.19
Other   |            | 0.03926    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6066.00 ave        6066 max        6066 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      541000.0 ave      541000 max      541000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541000
Ave neighs/atom = 135.25000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.954414692196, Press = -10.2265148127576
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17536.136   -17536.136   -17667.831   -17667.831    254.77223    254.77223      44004.7      44004.7    2283.0886    2283.0886 
    9000   -17541.212   -17541.212   -17668.246   -17668.246    245.75634    245.75634    44079.869    44079.869   -944.38888   -944.38888 
Loop time of 104.897 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.824 ns/day, 29.138 hours/ns, 9.533 timesteps/s
80.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.65     | 104.65     | 104.65     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040865   | 0.040865   | 0.040865   |   0.0 |  0.04
Output  | 2.85e-05   | 2.85e-05   | 2.85e-05   |   0.0 |  0.00
Modify  | 0.18656    | 0.18656    | 0.18656    |   0.0 |  0.18
Other   |            | 0.01906    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6191.00 ave        6191 max        6191 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      541140.0 ave      541140 max      541140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541140
Ave neighs/atom = 135.28500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.637420704599, Press = 2.7658001028145
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17541.212   -17541.212   -17668.246   -17668.246    245.75634    245.75634    44079.869    44079.869   -944.38888   -944.38888 
   10000   -17535.868   -17535.868   -17666.461   -17666.461    252.64123    252.64123    44035.742    44035.742    1168.2595    1168.2595 
Loop time of 105.497 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.819 ns/day, 29.305 hours/ns, 9.479 timesteps/s
80.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.24     | 105.24     | 105.24     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040432   | 0.040432   | 0.040432   |   0.0 |  0.04
Output  | 4.32e-05   | 4.32e-05   | 4.32e-05   |   0.0 |  0.00
Modify  | 0.19856    | 0.19856    | 0.19856    |   0.0 |  0.19
Other   |            | 0.0191     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6062.00 ave        6062 max        6062 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      540806.0 ave      540806 max      540806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540806
Ave neighs/atom = 135.20150
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.559143097801, Press = 1.91708078204368
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17535.868   -17535.868   -17666.461   -17666.461    252.64123    252.64123    44035.742    44035.742    1168.2595    1168.2595 
   11000   -17537.822   -17537.822   -17669.873   -17669.873    255.46259    255.46259    44084.865    44084.865   -1190.8385   -1190.8385 
Loop time of 108.501 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.796 ns/day, 30.139 hours/ns, 9.216 timesteps/s
78.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.19     | 108.19     | 108.19     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044976   | 0.044976   | 0.044976   |   0.0 |  0.04
Output  | 2.89e-05   | 2.89e-05   | 2.89e-05   |   0.0 |  0.00
Modify  | 0.24749    | 0.24749    | 0.24749    |   0.0 |  0.23
Other   |            | 0.01912    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6200.00 ave        6200 max        6200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      541094.0 ave      541094 max      541094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541094
Ave neighs/atom = 135.27350
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.471602832512, Press = -2.49180900909119
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17537.822   -17537.822   -17669.873   -17669.873    255.46259    255.46259    44084.865    44084.865   -1190.8385   -1190.8385 
   12000   -17536.547   -17536.547   -17669.859   -17669.859    257.90208    257.90208    44045.963    44045.963    478.70019    478.70019 
Loop time of 104.689 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.825 ns/day, 29.080 hours/ns, 9.552 timesteps/s
80.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.37     | 104.37     | 104.37     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080496   | 0.080496   | 0.080496   |   0.0 |  0.08
Output  | 3.55e-05   | 3.55e-05   | 3.55e-05   |   0.0 |  0.00
Modify  | 0.21801    | 0.21801    | 0.21801    |   0.0 |  0.21
Other   |            | 0.01906    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6077.00 ave        6077 max        6077 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      540806.0 ave      540806 max      540806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540806
Ave neighs/atom = 135.20150
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.741521592459, Press = 6.1209542557693
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17536.547   -17536.547   -17669.859   -17669.859    257.90208    257.90208    44045.963    44045.963    478.70019    478.70019 
   13000   -17535.639   -17535.639   -17665.756   -17665.756    251.72132    251.72132    44061.623    44061.623    148.03327    148.03327 
Loop time of 106.943 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.808 ns/day, 29.706 hours/ns, 9.351 timesteps/s
78.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.69     | 106.69     | 106.69     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041253   | 0.041253   | 0.041253   |   0.0 |  0.04
Output  | 3.72e-05   | 3.72e-05   | 3.72e-05   |   0.0 |  0.00
Modify  | 0.17486    | 0.17486    | 0.17486    |   0.0 |  0.16
Other   |            | 0.03923    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6169.00 ave        6169 max        6169 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      540910.0 ave      540910 max      540910 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540910
Ave neighs/atom = 135.22750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.857784541038, Press = -3.31249427900286
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17535.639   -17535.639   -17665.756   -17665.756    251.72132    251.72132    44061.623    44061.623    148.03327    148.03327 
   14000   -17538.414   -17538.414   -17668.832   -17668.832    252.30271    252.30271    44073.706    44073.706   -673.95606   -673.95606 
Loop time of 109.091 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.792 ns/day, 30.303 hours/ns, 9.167 timesteps/s
77.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.76     | 108.76     | 108.76     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060424   | 0.060424   | 0.060424   |   0.0 |  0.06
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.25       | 0.25       | 0.25       |   0.0 |  0.23
Other   |            | 0.01923    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6100.00 ave        6100 max        6100 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      540970.0 ave      540970 max      540970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540970
Ave neighs/atom = 135.24250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.856165004311, Press = 4.68725228730172
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17538.414   -17538.414   -17668.832   -17668.832    252.30271    252.30271    44073.706    44073.706   -673.95606   -673.95606 
   15000   -17534.685   -17534.685   -17666.032   -17666.032    254.09884    254.09884    44029.021    44029.021    1472.1836    1472.1836 
Loop time of 106.174 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.814 ns/day, 29.493 hours/ns, 9.418 timesteps/s
79.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.89     | 105.89     | 105.89     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060754   | 0.060754   | 0.060754   |   0.0 |  0.06
Output  | 3.63e-05   | 3.63e-05   | 3.63e-05   |   0.0 |  0.00
Modify  | 0.20755    | 0.20755    | 0.20755    |   0.0 |  0.20
Other   |            | 0.01986    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6123.00 ave        6123 max        6123 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      540858.0 ave      540858 max      540858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540858
Ave neighs/atom = 135.21450
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.922176809822, Press = -2.1418082260156
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17534.685   -17534.685   -17666.032   -17666.032    254.09884    254.09884    44029.021    44029.021    1472.1836    1472.1836 
   16000   -17538.387   -17538.387    -17666.79    -17666.79    248.40608    248.40608    44118.095    44118.095   -2395.7791   -2395.7791 
Loop time of 106.877 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.808 ns/day, 29.688 hours/ns, 9.357 timesteps/s
79.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.64     | 106.64     | 106.64     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040955   | 0.040955   | 0.040955   |   0.0 |  0.04
Output  | 3.74e-05   | 3.74e-05   | 3.74e-05   |   0.0 |  0.00
Modify  | 0.17188    | 0.17188    | 0.17188    |   0.0 |  0.16
Other   |            | 0.02052    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6144.00 ave        6144 max        6144 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      541152.0 ave      541152 max      541152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541152
Ave neighs/atom = 135.28800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.973076500603, Press = 0.779897788816289
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17538.387   -17538.387    -17666.79    -17666.79    248.40608    248.40608    44118.095    44118.095   -2395.7791   -2395.7791 
   17000   -17536.425   -17536.425   -17667.776   -17667.776    254.10832    254.10832    43996.836    43996.836    2560.8004    2560.8004 
Loop time of 108.472 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.797 ns/day, 30.131 hours/ns, 9.219 timesteps/s
77.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.17     | 108.17     | 108.17     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040593   | 0.040593   | 0.040593   |   0.0 |  0.04
Output  | 2.89e-05   | 2.89e-05   | 2.89e-05   |   0.0 |  0.00
Modify  | 0.22651    | 0.22651    | 0.22651    |   0.0 |  0.21
Other   |            | 0.03914    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6121.00 ave        6121 max        6121 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      540744.0 ave      540744 max      540744 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540744
Ave neighs/atom = 135.18600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.039433691024, Press = 2.75937859621292
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17536.425   -17536.425   -17667.776   -17667.776    254.10832    254.10832    43996.836    43996.836    2560.8004    2560.8004 
   18000   -17535.754   -17535.754   -17668.279   -17668.279    256.37841    256.37841    44085.168    44085.168   -1093.9701   -1093.9701 
Loop time of 108.532 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.796 ns/day, 30.148 hours/ns, 9.214 timesteps/s
78.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.21     | 108.21     | 108.21     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080992   | 0.080992   | 0.080992   |   0.0 |  0.07
Output  | 3.78e-05   | 3.78e-05   | 3.78e-05   |   0.0 |  0.00
Modify  | 0.22636    | 0.22636    | 0.22636    |   0.0 |  0.21
Other   |            | 0.01913    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6151.00 ave        6151 max        6151 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      541294.0 ave      541294 max      541294 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541294
Ave neighs/atom = 135.32350
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.968697961809, Press = -1.49859005286104
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17535.754   -17535.754   -17668.279   -17668.279    256.37841    256.37841    44085.168    44085.168   -1093.9701   -1093.9701 
   19000   -17540.493   -17540.493   -17670.803   -17670.803    252.09346    252.09346    44050.405    44050.405    80.493924    80.493924 
Loop time of 107.764 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.802 ns/day, 29.935 hours/ns, 9.280 timesteps/s
78.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.53     | 107.53     | 107.53     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043206   | 0.043206   | 0.043206   |   0.0 |  0.04
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.16785    | 0.16785    | 0.16785    |   0.0 |  0.16
Other   |            | 0.01915    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6114.00 ave        6114 max        6114 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      540940.0 ave      540940 max      540940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540940
Ave neighs/atom = 135.23500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.909552018972, Press = 1.73292399754072
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17540.493   -17540.493   -17670.803   -17670.803    252.09346    252.09346    44050.405    44050.405    80.493924    80.493924 
   20000   -17534.537   -17534.537   -17666.238   -17666.238    254.78349    254.78349    44064.103    44064.103   -8.5926739   -8.5926739 
Loop time of 108.66 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.795 ns/day, 30.183 hours/ns, 9.203 timesteps/s
77.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.41     | 108.41     | 108.41     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040976   | 0.040976   | 0.040976   |   0.0 |  0.04
Output  | 3.54e-05   | 3.54e-05   | 3.54e-05   |   0.0 |  0.00
Modify  | 0.1701     | 0.1701     | 0.1701     |   0.0 |  0.16
Other   |            | 0.0412     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6125.00 ave        6125 max        6125 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      540972.0 ave      540972 max      540972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540972
Ave neighs/atom = 135.24300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.920016699922, Press = -0.920428035968615
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17534.537   -17534.537   -17666.238   -17666.238    254.78349    254.78349    44064.103    44064.103   -8.5926739   -8.5926739 
   21000   -17534.441   -17534.441   -17667.261   -17667.261    256.95046    256.95046    44081.033    44081.033   -762.31105   -762.31105 
Loop time of 108.177 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.799 ns/day, 30.049 hours/ns, 9.244 timesteps/s
78.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.86     | 107.86     | 107.86     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044906   | 0.044906   | 0.044906   |   0.0 |  0.04
Output  | 6.35e-05   | 6.35e-05   | 6.35e-05   |   0.0 |  0.00
Modify  | 0.2314     | 0.2314     | 0.2314     |   0.0 |  0.21
Other   |            | 0.03964    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6151.00 ave        6151 max        6151 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      541014.0 ave      541014 max      541014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541014
Ave neighs/atom = 135.25350
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.942282795866, Press = 2.43144316801718
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17534.441   -17534.441   -17667.261   -17667.261    256.95046    256.95046    44081.033    44081.033   -762.31105   -762.31105 
   22000   -17539.069   -17539.069    -17669.98    -17669.98    253.25627    253.25627    44005.065    44005.065    2051.9187    2051.9187 
Loop time of 103.734 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.833 ns/day, 28.815 hours/ns, 9.640 timesteps/s
81.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 103.5      | 103.5      | 103.5      |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040558   | 0.040558   | 0.040558   |   0.0 |  0.04
Output  | 2.96e-05   | 2.96e-05   | 2.96e-05   |   0.0 |  0.00
Modify  | 0.17434    | 0.17434    | 0.17434    |   0.0 |  0.17
Other   |            | 0.01924    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6109.00 ave        6109 max        6109 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      540860.0 ave      540860 max      540860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540860
Ave neighs/atom = 135.21500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.047449437552, Press = -1.80081023524172
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17539.069   -17539.069    -17669.98    -17669.98    253.25627    253.25627    44005.065    44005.065    2051.9187    2051.9187 
   23000   -17535.607   -17535.607   -17666.795   -17666.795    253.79232    253.79232    44107.666    44107.666   -1896.0581   -1896.0581 
Loop time of 97.3052 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.888 ns/day, 27.029 hours/ns, 10.277 timesteps/s
86.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.069     | 97.069     | 97.069     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043712   | 0.043712   | 0.043712   |   0.0 |  0.04
Output  | 3.63e-05   | 3.63e-05   | 3.63e-05   |   0.0 |  0.00
Modify  | 0.17309    | 0.17309    | 0.17309    |   0.0 |  0.18
Other   |            | 0.01921    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6137.00 ave        6137 max        6137 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      541130.0 ave      541130 max      541130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541130
Ave neighs/atom = 135.28250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.036581859366, Press = 0.512510250836264
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17535.607   -17535.607   -17666.795   -17666.795    253.79232    253.79232    44107.666    44107.666   -1896.0581   -1896.0581 
   24000   -17540.669   -17540.669   -17670.919   -17670.919    251.97733    251.97733    44020.291    44020.291    1250.3517    1250.3517 
Loop time of 97.4127 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.887 ns/day, 27.059 hours/ns, 10.266 timesteps/s
86.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.14      | 97.14      | 97.14      |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040667   | 0.040667   | 0.040667   |   0.0 |  0.04
Output  | 4.12e-05   | 4.12e-05   | 4.12e-05   |   0.0 |  0.00
Modify  | 0.21302    | 0.21302    | 0.21302    |   0.0 |  0.22
Other   |            | 0.01916    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6148.00 ave        6148 max        6148 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      540728.0 ave      540728 max      540728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540728
Ave neighs/atom = 135.18200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.030179458053, Press = 0.974335443610367
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17540.669   -17540.669   -17670.919   -17670.919    251.97733    251.97733    44020.291    44020.291    1250.3517    1250.3517 
   25000   -17535.929   -17535.929   -17667.529   -17667.529     254.5888     254.5888    44079.783    44079.783   -803.01231   -803.01231 
Loop time of 99.1471 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.871 ns/day, 27.541 hours/ns, 10.086 timesteps/s
85.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.831     | 98.831     | 98.831     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051714   | 0.051714   | 0.051714   |   0.0 |  0.05
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.24473    | 0.24473    | 0.24473    |   0.0 |  0.25
Other   |            | 0.01935    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6148.00 ave        6148 max        6148 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      541202.0 ave      541202 max      541202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541202
Ave neighs/atom = 135.30050
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.994570092877, Press = -0.575045224344474
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17535.929   -17535.929   -17667.529   -17667.529     254.5888     254.5888    44079.783    44079.783   -803.01231   -803.01231 
   26000   -17535.893   -17535.893   -17665.064   -17665.064    249.89042    249.89042    44049.956    44049.956    605.75041    605.75041 
Loop time of 97.2386 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.889 ns/day, 27.011 hours/ns, 10.284 timesteps/s
86.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.972     | 96.972     | 96.972     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060834   | 0.060834   | 0.060834   |   0.0 |  0.06
Output  | 3.57e-05   | 3.57e-05   | 3.57e-05   |   0.0 |  0.00
Modify  | 0.18636    | 0.18636    | 0.18636    |   0.0 |  0.19
Other   |            | 0.01916    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6146.00 ave        6146 max        6146 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      540942.0 ave      540942 max      540942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540942
Ave neighs/atom = 135.23550
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.090877332373, Press = 0.961735935128188
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17535.893   -17535.893   -17665.064   -17665.064    249.89042    249.89042    44049.956    44049.956    605.75041    605.75041 
   27000   -17536.862   -17536.862   -17668.177   -17668.177    254.03672    254.03672    44063.324    44063.324   -230.70277   -230.70277 
Loop time of 98.206 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.880 ns/day, 27.279 hours/ns, 10.183 timesteps/s
86.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.925     | 97.925     | 97.925     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069552   | 0.069552   | 0.069552   |   0.0 |  0.07
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.19253    | 0.19253    | 0.19253    |   0.0 |  0.20
Other   |            | 0.01924    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6162.00 ave        6162 max        6162 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      541060.0 ave      541060 max      541060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541060
Ave neighs/atom = 135.26500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
44059.3309389894

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0